trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide

About trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide (PubChem CID 142447608) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide
PubChem CID	142447608
Molecular Formula	C22H20N6O3
Molecular Weight	416.44 g/mol
Exact Mass	416.16
IUPAC Name	trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide
SMILES	C=N[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc4oc(=O)n(C)c4cc3C)nc(N)c2cn1
InChI	InChI=1S/C22H20N6O3/c1-10-4-17-18(31-22(30)28(17)3)8-12(10)16-5-11-6-19(25-9-14(11)20(23)26-16)27-21(29)13-7-15(13)24-2/h4-6,8-9,13,15H,2,7H2,1,3H3,(H2,23,26)(H,25,27,29)/t13-,15-/m0/s1
InChIKey	XGTYTAWILLWSGC-ZFWWWQNUSA-N
XLogP	2.66
TPSA	128.40 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide (CID 142447608) is trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide is C=N[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc4oc(=O)n(C)c4cc3C)nc(N)c2cn1.

What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide?

The InChIKey is XGTYTAWILLWSGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-10-4-17-18(31-22(30)28(17)3)8-12(10)16-5-11-6-19(25-9-14(11)20(23)26-16)27-21(29)13-7-15(13)24-2/h4-6,8-9,13,15H,2,7H2,1,3H3,(H2,23,26)(H,25,27,29)/t13-,15-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[8-amino-6-(3,5-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-(methylideneamino)cyclopropane-1-carboxamide is sourced from PubChem (CID 142447608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).